Chemical ID: 7140857

c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C(F)(F)F
Chemical ID:
7140857
Name [?]:
4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C(F)(F)F
InChi [?]:
InChI=1/C18H11F3N2O3S/c19-18(20,21)12-2-1-3-13(9-12)22-17-23-15(24)14(27-17)8-10-4-6-11(7-5-10)16(25)26/h1-9H,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,19,16,18,13,4,14,17,3,5,12,10,20,8,24,25,26,27,7,9,11,21,22,23/E:(4,5)(6,7)(19,20,21)(25,26)/rA:27nCCCCCCNCNCOCCCCCCCCCOOSCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11F3N2O3S
All Atoms:38
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.4488
Area:559.935
Solvation:-3.54959
Coulombic:-75.2226
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:392.353
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.63
LogP (Chemaxon):4.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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